REMARK Name = BDB008119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.728 -0.385 0.948 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.303 -0.179 1.828 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.097 0.150 2.703 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.870 -0.166 1.365 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.470 -1.053 2.056 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 C LIG 1 2.454 -1.087 0.876 0.00 0.00 +0.234 C ATOM 7 N LIG 1 2.767 0.159 0.377 0.00 0.00 -0.310 N ATOM 8 H LIG 1 2.172 0.946 0.625 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.987 -2.118 0.480 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 3.654 0.302 -0.753 0.00 0.00 +0.139 C BRANCH 10 11 ATOM 11 C LIG 1 3.905 1.751 -1.065 0.00 0.00 -0.030 A ATOM 12 C LIG 1 4.802 2.497 -0.287 0.00 0.00 +0.005 A ATOM 13 C LIG 1 5.025 3.849 -0.560 0.00 0.00 +0.005 A ATOM 14 C LIG 1 4.345 4.484 -1.607 0.00 0.00 -0.034 A ATOM 15 C LIG 1 3.450 3.736 -2.385 0.00 0.00 +0.005 A ATOM 16 C LIG 1 3.224 2.386 -2.110 0.00 0.00 +0.005 A BRANCH 14 17 ATOM 17 C LIG 1 4.598 5.939 -1.912 0.00 0.00 +0.113 C BRANCH 17 18 ATOM 18 N LIG 1 5.705 6.099 -2.845 0.00 0.00 -0.326 NA ATOM 19 H LIG 1 6.540 5.668 -2.442 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 5.505 5.564 -3.690 0.00 0.00 +0.119 HD ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 1.103 -2.453 2.581 0.00 0.00 +0.068 C BRANCH 21 22 ATOM 22 C LIG 1 0.589 -2.419 4.001 0.00 0.00 -0.030 A ATOM 23 C LIG 1 1.421 -2.561 5.180 0.00 0.00 -0.008 A ATOM 24 C LIG 1 0.667 -2.482 6.355 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.263 -2.590 7.628 0.00 0.00 +0.015 A ATOM 26 C LIG 1 2.642 -2.786 7.717 0.00 0.00 +0.001 A ATOM 27 C LIG 1 3.416 -2.869 6.569 0.00 0.00 +0.001 A ATOM 28 S LIG 1 -1.002 -2.244 6.019 0.00 0.00 -0.096 S ATOM 29 C LIG 1 2.821 -2.758 5.308 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -0.739 -2.245 4.338 0.00 0.00 +0.050 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 2 5 BRANCH 1 31 ATOM 31 C LIG 1 -0.457 -0.765 -0.525 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 N LIG 1 -1.435 -0.039 -1.337 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -2.405 -0.300 -1.193 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -1.231 1.281 -1.682 0.00 0.00 +0.253 C ATOM 35 O LIG 1 -0.127 1.814 -1.545 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.388 2.006 -2.197 0.00 0.00 +0.095 A ATOM 37 C LIG 1 -2.435 3.345 -2.569 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -3.732 3.708 -3.048 0.00 0.00 +0.031 A ATOM 39 C LIG 1 -4.626 2.661 -3.005 0.00 0.00 +0.048 A ATOM 40 S LIG 1 -3.909 1.239 -2.403 0.00 0.00 -0.090 S BRANCH 37 41 ATOM 41 N LIG 1 -1.315 4.173 -2.461 0.00 0.00 -0.285 N ATOM 42 H LIG 1 -0.478 3.728 -2.086 0.00 0.00 +0.155 HD ATOM 43 C LIG 1 -1.259 5.510 -2.808 0.00 0.00 +0.214 C ATOM 44 O LIG 1 -2.169 6.187 -3.274 0.00 0.00 -0.276 OA ATOM 45 C LIG 1 0.101 6.104 -2.544 0.00 0.00 +0.109 C ENDBRANCH 37 41 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 46 ATOM 46 C LIG 1 -0.483 -2.272 -0.820 0.00 0.00 +0.067 C BRANCH 46 50 ATOM 47 C LIG 1 -4.361 -4.205 -0.820 0.00 0.00 +0.121 A ATOM 48 C LIG 1 -3.740 -3.867 0.385 0.00 0.00 +0.046 A ATOM 49 C LIG 1 -2.487 -3.248 0.394 0.00 0.00 +0.007 A ATOM 50 C LIG 1 -1.843 -2.934 -0.807 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -2.489 -3.241 -2.013 0.00 0.00 +0.007 A ATOM 52 C LIG 1 -3.739 -3.870 -2.021 0.00 0.00 +0.046 A BRANCH 47 53 ATOM 53 O LIG 1 -5.574 -4.817 -0.690 0.00 0.00 -0.492 OA BRANCH 53 55 ATOM 54 C LIG 1 -7.060 -4.801 -2.600 0.00 0.00 +0.048 C ATOM 55 C LIG 1 -6.051 -5.596 -1.791 0.00 0.00 +0.225 C ENDBRANCH 53 55 ENDBRANCH 47 53 ENDBRANCH 46 50 ENDBRANCH 31 46 ENDBRANCH 1 31 TORSDOF 16